CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111380 (12390)

Formula C₂₀H₂₁N₃O₃

MW 351.4

InChIKey WFQHAQOHYBWPJR-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.41248

PSA 94.38

MR 96.4152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.6444

PM7_Total_Energy_ev -4184.30316

PM7_Electronic_Energy_ev -33013.57509

PM7_Dipole_Debye 3.73614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 376.69

PM7_COSMO_Volue_cubic_ang 420.36

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 3.056510072636477

OPENEYE_Name 1-benzyl-3-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]urea

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=O)NCc3ccccc3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](NC(=O)NCc1ccccc1)[C@@H](C(O2)(C)C)O

InChI 1/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/f/h22-23H

InChI_3D 1S/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/t17-,18+/m1/s1

AuxInfo 1/1/N:18,19,2,3,4,6,7,5,8,9,1,20,12,10,11,13,15,16,14,17,21,23,22,26,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;s9;d6s7;s8d11;;s11;s15;s16;s17;s17;s12;t1;s14s15;s14s20;d14;s13s17;s16;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s26;/rC:-.8653,-.5013,0;2.6349,-7.3182,0;1.9923,-6.5519,0;3.6208,-7.1505,0;0,1.0057,0;2.3391,-5.6085,0;3.9676,-6.2071,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;3.3285,-5.4312,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;3.6735,-4.4926,0;-1.7306,-1.0025,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.3928,-2.9565,0;2.6052,1.5109,0;4.4613,.1679,0;2.4624,-7.7875,0;1.4997,-6.6379,0;3.9404,-7.5351,0;-.4338,1.2544,0;2.0178,-5.2254,0;4.4605,-6.1233,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;3.2042,-4.3201,0;4.1428,-4.6651,0;4.2159,-1.7621,0;4.5112,-3.4688,0;4.7818,-.2159,0;

Duplicates CHEMBL111380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.sdf

Formula	C₂₀H₂₁N₃O₃
MW	351.4
InChIKey	WFQHAQOHYBWPJR-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.41248
PSA	94.38
MR	96.4152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.6444
PM7_Total_Energy_ev	-4184.30316
PM7_Electronic_Energy_ev	-33013.57509
PM7_Dipole_Debye	3.73614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	376.69
PM7_COSMO_Volue_cubic_ang	420.36
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	3.056510072636477
OPENEYE_Name	1-benzyl-3-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]urea
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=O)NCc3ccccc3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](NC(=O)NCc1ccccc1)[C@@H](C(O2)(C)C)O
InChI	1/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/f/h22-23H
InChI_3D	1S/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/t17-,18+/m1/s1
AuxInfo	1/1/N:18,19,2,3,4,6,7,5,8,9,1,20,12,10,11,13,15,16,14,17,21,23,22,26,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;s9;d6s7;s8d11;;s11;s15;s16;s17;s17;s12;t1;s14s15;s14s20;d14;s13s17;s16;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s26;/rC:-.8653,-.5013,0;2.6349,-7.3182,0;1.9923,-6.5519,0;3.6208,-7.1505,0;0,1.0057,0;2.3391,-5.6085,0;3.9676,-6.2071,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;3.3285,-5.4312,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;3.6735,-4.4926,0;-1.7306,-1.0025,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.3928,-2.9565,0;2.6052,1.5109,0;4.4613,.1679,0;2.4624,-7.7875,0;1.4997,-6.6379,0;3.9404,-7.5351,0;-.4338,1.2544,0;2.0178,-5.2254,0;4.4605,-6.1233,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;3.2042,-4.3201,0;4.1428,-4.6651,0;4.2159,-1.7621,0;4.5112,-3.4688,0;4.7818,-.2159,0;
Duplicates	CHEMBL111380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111380.sdf